@MOLECULE DB01962 29 29 1 SMALL USER_CHARGES @ATOM 1 P1 1.5038 -4.7150 -1.7586 P 1 noname 0.0288 2 O1 0.7982 -5.9557 -1.5681 O.2 1 noname -0.1935 3 O2 1.3719 -3.8497 -0.4915 O.3 1 noname -0.1179 4 O3 0.9025 -3.9616 -2.9596 O.3 1 noname -0.1625 5 O4 2.9917 -5.0068 -2.0283 O.3 1 noname -0.1625 6 C1 2.0334 -2.6865 -0.6701 C.2 1 noname 0.0106 7 C2 3.3740 -2.5880 -0.3162 C.2 1 noname -0.0097 8 C3 1.3739 -1.5874 -1.2078 C.2 1 noname -0.0097 9 C4 4.0551 -1.3903 -0.5001 C.2 1 noname -0.0418 10 C5 2.0550 -0.3897 -1.3916 C.2 1 noname -0.0418 11 C6 3.3956 -0.2912 -1.0378 C.2 1 noname -0.0500 12 C7 4.1111 0.9668 -1.2309 C.3 1 noname -0.0030 13 C8 4.7419 0.9860 -2.6246 C.3 1 noname 0.0953 14 N1 5.4583 2.2456 -2.8180 N.3 1 noname -0.3191 15 C9 3.6949 0.8615 -3.6345 C.2 1 noname 0.1438 16 O5 3.7065 -0.1014 -4.4314 O.2 1 noname -0.2495 17 O6 2.7143 1.7865 -3.7077 O.3 1 noname -0.2139 18 H1 0.5793 -4.5945 -3.6051 H 1 noname 0.2283 19 H2 3.4564 -5.0979 -1.1932 H 1 noname 0.2283 20 H3 3.8911 -3.4499 0.1054 H 1 noname 0.0650 21 H4 0.3227 -1.6646 -1.4853 H 1 noname 0.0650 22 H5 5.1064 -1.3130 -0.2226 H 1 noname 0.0626 23 H6 1.5379 0.4722 -1.8133 H 1 noname 0.0626 24 H7 3.3535 1.7500 -1.2016 H 1 noname 0.0337 25 H8 4.9219 0.9654 -0.5025 H 1 noname 0.0337 26 H9 5.4475 0.1669 -2.7644 H 1 noname 0.0575 27 H10 6.4661 2.2484 -2.8848 H 1 noname 0.1191 28 H11 4.9455 3.1132 -2.8848 H 1 noname 0.1191 29 H12 2.4462 2.0394 -2.8212 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 15 16 2 17 15 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 17 29 1 @SUBSTRUCTURE 1 noname 1